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10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,15-tetrol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b26a507a-e631-426f-9ad8-567856efae5d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,15-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)O)OC5C(C(C(CO5)O)O)O
SMILES (Isomeric) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)O)OC5C(C(C(CO5)O)O)O
InChI InChI=1S/C32H56O9/c1-15(2)23(41-30-29(39)27(37)22(35)14-40-30)7-6-16(3)19-13-21(34)25-24-18(9-11-32(19,25)5)31(4)10-8-17(33)12-20(31)26(36)28(24)38/h15-30,33-39H,6-14H2,1-5H3
InChI Key SJEXEZITYKFXMQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56O9
Molecular Weight 584.80 g/mol
Exact Mass 584.39243336 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,15-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7087 70.87%
Caco-2 - 0.8531 85.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7027 70.27%
OATP2B1 inhibitior - 0.5817 58.17%
OATP1B1 inhibitior + 0.8667 86.67%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7542 75.42%
BSEP inhibitior - 0.8294 82.94%
P-glycoprotein inhibitior - 0.4365 43.65%
P-glycoprotein substrate + 0.5976 59.76%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8106 81.06%
CYP3A4 inhibition - 0.9146 91.46%
CYP2C9 inhibition - 0.8458 84.58%
CYP2C19 inhibition - 0.8690 86.90%
CYP2D6 inhibition - 0.9601 96.01%
CYP1A2 inhibition - 0.8430 84.30%
CYP2C8 inhibition + 0.4619 46.19%
CYP inhibitory promiscuity - 0.9502 95.02%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7281 72.81%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.6527 65.27%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis - 0.5022 50.22%
Human Ether-a-go-go-Related Gene inhibition - 0.4113 41.13%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7119 71.19%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7873 78.73%
Acute Oral Toxicity (c) I 0.4901 49.01%
Estrogen receptor binding + 0.5855 58.55%
Androgen receptor binding + 0.6051 60.51%
Thyroid receptor binding - 0.5504 55.04%
Glucocorticoid receptor binding - 0.4647 46.47%
Aromatase binding + 0.5834 58.34%
PPAR gamma + 0.5653 56.53%
Honey bee toxicity - 0.5766 57.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9067 90.67%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.08% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.30% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.65% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.69% 82.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.04% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.95% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 92.87% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 92.37% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.08% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.06% 94.66%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.85% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.74% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.08% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.80% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.46% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.33% 90.17%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.80% 92.50%
CHEMBL4581 P52732 Kinesin-like protein 1 85.57% 93.18%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.27% 89.05%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.91% 97.47%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.06% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.49% 92.62%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.26% 92.78%
CHEMBL238 Q01959 Dopamine transporter 82.05% 95.88%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.93% 97.31%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.62% 99.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.43% 95.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.14% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.07% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.49% 89.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.48% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.36% 92.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.18% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74051834
LOTUS LTS0190876
wikiData Q105254252